4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C13H14N4O — CID 50914176

IUPAC4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2cccc2c1NC1CCCOC1
InChIInChI=1S/C13H14N4O/c14-7-10-8-15-17-5-1-4-12(17)13(10)16-11-3-2-6-18-9-11/h1,4-5,8,11,16H,2-3,6,9H2
InChIKeyCSOITZBIRYYPTJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.80
Rot. Bonds2

About 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 50914176) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID50914176
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2cccc2c1NC1CCCOC1
InChIInChI=1S/C13H14N4O/c14-7-10-8-15-17-5-1-4-12(17)13(10)16-11-3-2-6-18-9-11/h1,4-5,8,11,16H,2-3,6,9H2
InChIKeyCSOITZBIRYYPTJ-UHFFFAOYSA-N
XLogP1.80
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 50914176) is 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2cccc2c1NC1CCCOC1.
What is the InChIKey of 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is CSOITZBIRYYPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-7-10-8-15-17-5-1-4-12(17)13(10)16-11-3-2-6-18-9-11/h1,4-5,8,11,16H,2-3,6,9H2.
What are the key properties of 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 50914176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).